2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

C17H28O6 — CID 23443983

IUPAC2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCCC(C(=O)O)C1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-16(2,3)22-14(20)11-9-7-8-10(13(18)19)12(11)15(21)23-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19)
InChIKeyJFJQTIQFUNXWAA-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.79
Rot. Bonds3

About 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 23443983) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID23443983
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCCC(C(=O)O)C1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O6/c1-16(2,3)22-14(20)11-9-7-8-10(13(18)19)12(11)15(21)23-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19)
InChIKeyJFJQTIQFUNXWAA-UHFFFAOYSA-N
XLogP2.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (CID 23443983) is 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C1CCCC(C(=O)O)C1C(=O)OC(C)(C)C.
What is the InChIKey of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is JFJQTIQFUNXWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-16(2,3)22-14(20)11-9-7-8-10(13(18)19)12(11)15(21)23-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19).
What are the key properties of 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).